Batch run Material Studio files on the server

run_multi_ms_file_in_cloud.py

import os
import sys

def get_qstat_length():
    result=os.popen('qstat')
    context = result.read()
    length=len(context)
    result.close()
    return length

def add_transferred_meaning(string,keywords_lst):
    new_string = ""
    for c in string:
        if c in keywords_lst:
            new_string = new_string + "\\"
        new_string = new_string + c
    return new_string

def runner(file_dir):

    qstat_length=get_qstat_length()
    filename_list=os.listdir(file_dir)
    i=0
    # If there are already a lot of running files, do not run
    if qstat_length > 5000:
        return

    for index,file in enumerate(filename_list):
        # If more than 400 molecules has runned in this file list, stop running
        if i > 400:
            print(qstat_length)
            break

        filename = file.split('.car')[0]
        filename_transferred = add_transferred_meaning(filename,["(",")","="])
        path=file_dir+filename
        
        command='qsub dmol3.pbs -v case='+str(filename_transferred)
        os.chdir(path)
        os.system(command)
        os.chdir('../../')
        i=i+1

if __name__ == "__main__":
    file_dir = './'+sys.argv[1]+'/'
    runner(file_dir)

python run_multi_ms_file_in_cloud.py directory_name